ACS Fall 2021 – PHYS Virtual Poster Session
August 25, 2021 @ 7:00 pm - 9:00 pm UTC+0
C. David Sherrill, Organizer and Presider
• Quantifying dimethyl sulfoxide uptake in single crystalline ice using
ATR-FTIR spectroscopy. P.K. Viswanathan, J.D. Cyran, C. Checinski
• Time-resolved infrared spectroscopy of CN-substituted [FeFe]-
Hydrogenase model species. A. Meyers, C.J. Stromberg, E.J. Heilweil
• Ketenes in the pyrolysis of oxygenated hydrocarbons. K. El-Shazly,
E. Sparks, K. Narkin, H.N. Legg, L.R. McCunn
• Exploring water structure at zwitterionic polymer water interfaces with
vibrational sum frequency generation spectroscopy. M. Sneha, L.
Schardt, P. Petersen, A. Rosenhahn
• Examining carbene formation in ionic media with reactive molecular
dynamics. J. Stoppelman, J.G. McDaniel
• Quantum dynamics of spin chains coupled to dissipative environments.
• The photophysical properties of Pt(II) donor bridge acceptor complexes:
How the strength of the donor, and a change from a weak- to a strong-
coupling regime affects excited state dynamics. C. Royle, A. Auty,
T. Cheng, H. Carson, D. Chekulaev, J.A. Weinstein, P. Scattergood,
P. Elliott, I. Sazanovich, A.J. Meijer, M. Towrie
• Developing automated tools to facilitate assignment of microwave
spectra of complex mixtures: Three intensity-correlation methods
applied to mixed 1,1-difluoroethylene-CO2 clusters. H.L. Fino,
R.A. Peebles, S.A. Peebles, C.T. West, B.H. Pate
• Processing SH3 domain binding NMR data with python.
A.J. Adkins, E.J. Stollar, M. Latham, K. Ball
• Quantum control of particles at matter surface outside of the domain.
• Simulation of duplex DNA containing internally labeled Cy3 dimers.
M.I. Sorour, K.A. Kistler, D. Heussman, A.H. Marcus, S. Matsika
• Adsorption of tyrosine and glutamic acid to the chiral (101) face of
quartz (SiO2): An XPS study. K. Stelmach, C.A. Dukes, R.T. Garrod
• Mechanisms of internal conversion in the GFP chromophore derivatives
with remarkable solvatochromism. D. Farkhutdinova,
• Coronene-pyrene hybrid two-dimensional nanosheets with
superhydrophobicity and electrical conductivity. A. J S, P. Edamana
• Molecular dynamics simulation of atomic interactions in the
vancomycin binding site. O. Olademehin, S. Kim, K.L. Shuford
• Development of a force field for electrolyte at the solid electrolyte
interphase: Implementation of a genetic algorithm for force-matching.
J.R. Pinca, R. Jorn
• Curvature effects on electron transmission in buckled semiconducting
graphene nanoribbons. J. Zhang, E. Fahrenthold
• New insights into the fundamental vibrational dynamics of Pt(II) donor-
bridge-acceptor complexes with ultrafast 2DIR spectroscopy.
J.D. Shipp, A. Auty, H. Carson, A. Sadler, M. Towrie, I. Sazanovich,
A.J. Meijer, J.A. Weinstein
• Mechanochemical preparation and characterization of citric acid
intercalated layered double hydroxides (CA-LDH) /montmorillonite
clay (CA-MMT) nanohybrids. D. Gajasinghe, C. Madhusha,
I. Munaweera, N. Kottegoda
• Preparation and characterization of antibacterial copper doped activated
carbon from coconut coir and its application in removal of hardness and
fluoride in drinking water. C. Madhusha, T. Jayasundara, I.
Munaweera, C. Perera, G. Wijesinghe, M. Weerasekera, C.
Sandaruwan, N. Kottegoda
• Automatic differentiation in quantum chemistry: Optimization of basis
function, post-HF, and quantum computing applications. T. Tamayo,
M. Degroote, A. Aspuru-Guzik
• Facile approach to synthesize and characterization of cobalt doped
titanium dioxide from natural ilmenite to be used as a
photocatalytic/antibacterial agent under visible irradiation.
P. Dissanayake, C. Madhusha, I. Munaweera, N. Kottegoda,
S. Deraniyagala, G. Wijesinghe, M. Weerasekera
• Heavy atom free photooxidation of sulfides efficiently sensitized by
amidated alloxazines. H. Guo, X. Liu
• Atomistic insights of IrOx water splitting catalyst in electrochemical
conditions. K. Bhattacharyya
• Alkynyl dicobalt hexacarbonyl complexes as a platform for
investigating vibrational coherence transfer phenomena.
J.H. Meadows, K.J. Kubarych
• Differences in heteronuclear relaxation dynamics of dehaloperoxidase-
hemoglobin isoenzymes A and B. J.M. González-Delgado,
P.M. Thompson, W. Andralojć, Z. Gdaniec, S. Franzen
• Investigation of gas phase kinetics of IO radical with potential biofuels
using cavity ring-down spectroscopy and theoretical methodologies.
K. Mondal, B. Rajakumar
• Influence of an Ar atom on the structures, energetics, and vibrational
frequencies of the water hexamer. M. Clothier, C.A. Rock,
• SFG spectroscopy study of the NH vibrational modes at gas/solid and
solid/liquid interfaces. B. Sheets, K.A. Cimatu
• Dessolving gold in sea water. T. Takami, K. Oya, H. Ueda, K. Aoshika
• Towards predictive ab initio models of astatine compounds.
V.T. Casetti, J. MacLean, A. Ayoub, A. Rusakov
• Carbon dot as a unique fluorescent probe to study the antioxidant
property of CuO nanostructures. D. Samanta, S. Konar, A. Pathak
• Ultrafast solvation dynamics in a series of alkyl nitriles. V.F. Crum,
L.M. Kiefer, K.J. Kubarych
• Synthesis, characterization, kinetics of catalytic activity of Zn/Fe/C
composite systems. M.D. Albaqami, A.A. Alothman
• Observing time-resolved photoluminescence dynamics of excitons in
TMDCs monolayers and hybrid interfaces. J. Chen, C. Xu
• Density functional theory and MP2 study of the activation of CO2 by
boron-mediated catalysis. D.B. Lawson
• Structural analysis of the Vif-A3F interface. E. Miller, J. Alcantara,
• Weakly bound electronically excited states in photoinduced electron
emission from the locked GFP chromophore anion. A.N. Boichenko,
• Diradical character vs. stability: Where is the perfect intersection for real
materials? V. Petakova, M. Nedyalkova, J. Stoycheva, A. Tadjer,
• Impact of quantum chemical metrics on the machine learning prediction
of electron density. K.R. Briling, A. Fabrizio, C. Corminboeuf
• Visible and near-IR emission properties of Er doped CsPbCl3 (CPC) and
CsCdCl3 (CCC) perovskites. C. Thomas, U. Hommerich, E. Brown,
• Precision infrared spectroscopy of ion exchanged perfluorosulfonated
ionomers: A local symmetry approach of exchange site dipole
polarization. N. Loupe, N. Nasirova, K.R. Mathiowetz, L. Gonzalez,
I. Salas, J.H. Doan, N. Dimakis, E.S. Smotkin
• Effect of intra- and inter-molecular forces on single polymer growth.
• Molecular interactions of greasy ions with macromolecules in aqueous
solution. U. Ertekin, H. Okur
• Planck’s conceptual quantization of time and its application to excited
hydrogen atom. C. Yu